2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

C19H28O2 — CID 130267014

IUPAC2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=C1CCC2CC(C3(C)CCC4CC3C(=O)O4)CCC12C
InChIInChI=1S/C19H28O2/c1-12-4-5-13-10-14(6-8-18(12,13)2)19(3)9-7-15-11-16(19)17(20)21-15/h13-16H,1,4-11H2,2-3H3
InChIKeyWORZPMJXCDRDIN-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.49
Rot. Bonds1

About 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 130267014) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID130267014
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=C1CCC2CC(C3(C)CCC4CC3C(=O)O4)CCC12C
InChIInChI=1S/C19H28O2/c1-12-4-5-13-10-14(6-8-18(12,13)2)19(3)9-7-15-11-16(19)17(20)21-15/h13-16H,1,4-11H2,2-3H3
InChIKeyWORZPMJXCDRDIN-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (CID 130267014) is 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is C=C1CCC2CC(C3(C)CCC4CC3C(=O)O4)CCC12C.
What is the InChIKey of 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is WORZPMJXCDRDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-12-4-5-13-10-14(6-8-18(12,13)2)19(3)9-7-15-11-16(19)17(20)21-15/h13-16H,1,4-11H2,2-3H3.
What are the key properties of 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 288.43 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 130267014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).